3-Butyl-4-methylphthalic acid
| Internal ID | 415220c1-ddb2-414e-afa4-22d45b1a73ba |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 3-butyl-4-methylphthalic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O4/c1-3-4-5-9-8(2)6-7-10(12(14)15)11(9)13(16)17/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17) |
| InChI Key | PDCPZHJWRVFINH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16O4 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9337 | 93.37% |
| Caco-2 | + | 0.8818 | 88.18% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8671 | 86.71% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9474 | 94.74% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein substrate | - | 0.8368 | 83.68% |
| CYP3A4 substrate | - | 0.7344 | 73.44% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.9057 | 90.57% |
| CYP3A4 inhibition | - | 0.9622 | 96.22% |
| CYP2C9 inhibition | - | 0.8441 | 84.41% |
| CYP2C19 inhibition | - | 0.8822 | 88.22% |
| CYP2D6 inhibition | - | 0.8773 | 87.73% |
| CYP1A2 inhibition | - | 0.8153 | 81.53% |
| CYP2C8 inhibition | - | 0.7387 | 73.87% |
| CYP inhibitory promiscuity | - | 0.9007 | 90.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6850 | 68.50% |
| Carcinogenicity (trinary) | Non-required | 0.6822 | 68.22% |
| Eye corrosion | - | 0.9355 | 93.55% |
| Eye irritation | + | 0.7209 | 72.09% |
| Skin irritation | - | 0.7182 | 71.82% |
| Skin corrosion | - | 0.7442 | 74.42% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7426 | 74.26% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5365 | 53.65% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6740 | 67.40% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.4513 | 45.13% |
| Acute Oral Toxicity (c) | III | 0.7800 | 78.00% |
| Estrogen receptor binding | - | 0.5421 | 54.21% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | - | 0.8029 | 80.29% |
| Glucocorticoid receptor binding | + | 0.6637 | 66.37% |
| Aromatase binding | - | 0.7581 | 75.81% |
| PPAR gamma | + | 0.6767 | 67.67% |
| Honey bee toxicity | - | 0.9943 | 99.43% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.13% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.38% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.28% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.54% | 93.00% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 83.39% | 92.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.61% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.58% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.26% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
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